4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine

C26H40BrF3N2O — CID 23029926

About 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine

4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine (PubChem CID 23029926) has the molecular formula C26H40BrF3N2O and a molecular weight of 533.52 g/mol. Its IUPAC name is 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
• PubChem CID: 23029926
• Molecular Formula: C26H40BrF3N2O
• Molecular Weight: 533.52 g/mol
• Exact Mass: 532.23
• IUPAC Name: 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine
• SMILES: CCN(CC(F)(F)F)C1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1
• InChI: InChI=1S/C26H40BrF3N2O/c1-3-32(19-26(28,29)30)23-8-6-20(7-9-23)5-4-14-31-15-12-21(13-16-31)17-22-18-24(33-2)10-11-25(22)27/h10-11,18,20-21,23H,3-9,12-17,19H2,1-2H3
• InChIKey: CMXCNTZROOJXES-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.52
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine?

The IUPAC name of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine (CID 23029926) is 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine.

What is the SMILES notation for 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine?

The canonical SMILES for 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine is CCN(CC(F)(F)F)C1CCC(CCCN2CCC(Cc3cc(OC)ccc3Br)CC2)CC1.

What is the InChIKey of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine?

The InChIKey is CMXCNTZROOJXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40BrF3N2O/c1-3-32(19-26(28,29)30)23-8-6-20(7-9-23)5-4-14-31-15-12-21(13-16-31)17-22-18-24(33-2)10-11-25(22)27/h10-11,18,20-21,23H,3-9,12-17,19H2,1-2H3.

What are the key properties of 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine?

4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine has a molecular weight of 533.52 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine is sourced from PubChem (CID 23029926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).